(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide

C19H24N4O6 — CID 58685694

IUPAC(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide
SMILESCC(C)[C@H](NC(=O)C[C@H](N)c1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C19H24N4O6/c1-9(2)16(17(25)15-10(3)18(26)22-19(15)27)21-14(24)8-13(20)11-5-4-6-12(7-11)23(28)29/h4-7,9-10,13,15-16H,8,20H2,1-3H3,(H,21,24)(H,22,26,27)/t10-,13-,15+,16-/m0/s1
InChIKeyFOSRWRKPDXIOML-CEFQPYBMSA-N
MW404.42 g/mol
LogP0.60
Rot. Bonds8

About (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide

(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide (PubChem CID 58685694) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide
PubChem CID58685694
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide
SMILESCC(C)[C@H](NC(=O)C[C@H](N)c1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
InChIInChI=1S/C19H24N4O6/c1-9(2)16(17(25)15-10(3)18(26)22-19(15)27)21-14(24)8-13(20)11-5-4-6-12(7-11)23(28)29/h4-7,9-10,13,15-16H,8,20H2,1-3H3,(H,21,24)(H,22,26,27)/t10-,13-,15+,16-/m0/s1
InChIKeyFOSRWRKPDXIOML-CEFQPYBMSA-N
XLogP0.60
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 142867218
(3S)-3-(butylcarbamoylamino)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 12070238
4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 58685685
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
CID 119342113
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanamide
CID 59752844

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide?
The IUPAC name of (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide (CID 58685694) is (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide?
The canonical SMILES for (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide is CC(C)[C@H](NC(=O)C[C@H](N)c1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.
What is the InChIKey of (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide?
The InChIKey is FOSRWRKPDXIOML-CEFQPYBMSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-9(2)16(17(25)15-10(3)18(26)22-19(15)27)21-14(24)8-13(20)11-5-4-6-12(7-11)23(28)29/h4-7,9-10,13,15-16H,8,20H2,1-3H3,(H,21,24)(H,22,26,27)/t10-,13-,15+,16-/m0/s1.
What are the key properties of (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide?
(3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide has a molecular weight of 404.42 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 58685694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).